1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea

C20H15F2N5OS — CID 69060088

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)c(F)c1
InChIInChI=1S/C20H15F2N5OS/c1-10-16(17-18(23)24-9-25-19(17)29-10)11-5-6-15(14(22)7-11)27-20(28)26-13-4-2-3-12(21)8-13/h2-9H,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyRROWUQJCPSBOFF-UHFFFAOYSA-N
MW411.44 g/mol
LogP5.17
Rot. Bonds3

About 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea (PubChem CID 69060088) has the molecular formula C20H15F2N5OS and a molecular weight of 411.44 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea
PubChem CID69060088
Molecular FormulaC20H15F2N5OS
Molecular Weight411.44 g/mol
Exact Mass411.10
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)c(F)c1
InChIInChI=1S/C20H15F2N5OS/c1-10-16(17-18(23)24-9-25-19(17)29-10)11-5-6-15(14(22)7-11)27-20(28)26-13-4-2-3-12(21)8-13/h2-9H,1H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyRROWUQJCPSBOFF-UHFFFAOYSA-N
XLogP5.17
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.44
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-chlorophenyl)urea
CID 69062724
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-ethylphenyl)urea
CID 69056231
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-fluorophenyl)urea;isocyanic acid
CID 172778182
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-fluorophenyl)urea
CID 6539995
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-chloro-4-methylphenyl)urea
CID 69053394
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 6539992
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 69058067
4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-N-phenylbenzamide
CID 69058453
5-(4-chlorophenyl)-N-(3-fluorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-amine
CID 21010083
4-amino-N-[3-[(3-fluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69454538
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,4-difluorophenyl)urea
CID 67219449
4-amino-N-[4-[(2,4-difluorophenyl)carbamoylamino]phenyl]thieno[2,3-d]pyrimidine-5-carboxamide
CID 69160394

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea (CID 69060088) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea is Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(F)c2)c(F)c1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea?
The InChIKey is RROWUQJCPSBOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5OS/c1-10-16(17-18(23)24-9-25-19(17)29-10)11-5-6-15(14(22)7-11)27-20(28)26-13-4-2-3-12(21)8-13/h2-9H,1H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea has a molecular weight of 411.44 g/mol, XLogP of 5.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)-2-fluorophenyl]-3-(3-fluorophenyl)urea is sourced from PubChem (CID 69060088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).